PC-Compounds ::= { { id { id cid 16193661 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { cl, s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 28, 28, 29, 29, 30 }, aid2 { 27, 16, 18, 17, 22, 8, 10, 13, 11, 17, 42, 15, 22, 25, 9, 31, 32, 11, 33, 34, 12, 35, 36, 37, 38, 19, 20, 39, 40, 41, 15, 16, 23, 24, 21, 18, 43, 44, 28, 46, 29, 47, 22, 45, 26, 48, 27, 49, 50, 51, 52, 27, 53, 30, 54, 30, 55, 56 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 9556, 10, -4 }, { -32696, 10, -4 }, { -4679, 10, -4 }, { -42288, 10, -4 }, { 25101, 10, -4 }, { -1261, 10, -3 }, { -26468, 10, -4 }, { 13753, 10, -4 }, { 578, 10, -4 }, { 25458, 10, -4 }, { 102, 10, -4 }, { 33134, 10, -4 }, { 37646, 10, -4 }, { -20248, 10, -4 }, { -18709, 10, -4 }, { -30114, 10, -4 }, { -13925, 10, -4 }, { -28257, 10, -4 }, { 46857, 10, -4 }, { 26524, 10, -4 }, { -3704, 10, -3 }, { -35501, 10, -4 }, { -12174, 10, -4 }, { -9445, 10, -4 }, { -24802, 10, -4 }, { -3027, 10, -4 }, { -1694, 10, -4 }, { 5397, 10, -3 }, { 33639, 10, -4 }, { 47361, 10, -4 }, { 15019, 10, -4 }, { 12999, 10, -4 }, { -7504, 10, -4 }, { -1859, 10, -4 }, { 15409, 10, -4 }, { 29584, 10, -4 }, { 8128, 10, -4 }, { 1529, 10, -4 }, { 39799, 10, -4 }, { 37249, 10, -4 }, { 46137, 10, -4 }, { -20831, 10, -4 }, { -28911, 10, -4 }, { -35192, 10, -4 }, { -44414, 10, -4 }, { 52134, 10, -4 }, { 15855, 10, -4 }, { -12783, 10, -4 }, { -8076, 10, -4 }, { -27346, 10, -4 }, { -14479, 10, -4 }, { -31379, 10, -4 }, { 2972, 10, -4 }, { 64648, 10, -4 }, { 28492, 10, -4 }, { 52898, 10, -4 } }, y { { 44505, 10, -4 }, { -2629, 10, -4 }, { -16034, 10, -4 }, { -7037, 10, -4 }, { -21854, 10, -4 }, { -28573, 10, -4 }, { 9305, 10, -4 }, { -27924, 10, -4 }, { -25352, 10, -4 }, { -7417, 10, -4 }, { -30934, 10, -4 }, { -134, 10, -4 }, { -28032, 10, -4 }, { 12284, 10, -4 }, { 15935, 10, -4 }, { 1828, 10, -4 }, { -21276, 10, -4 }, { -20093, 10, -4 }, { 1919, 10, -4 }, { 4556, 10, -4 }, { -4299, 10, -4 }, { -835, 10, -4 }, { 18724, 10, -4 }, { 25981, 10, -4 }, { 13152, 10, -4 }, { 28627, 10, -4 }, { 32286, 10, -4 }, { 8665, 10, -4 }, { 11301, 10, -4 }, { 13354, 10, -4 }, { -38821, 10, -4 }, { -24441, 10, -4 }, { -2999, 10, -3 }, { -1467, 10, -3 }, { -3026, 10, -4 }, { -5045, 10, -4 }, { -26662, 10, -4 }, { -41793, 10, -4 }, { -26142, 10, -4 }, { -38895, 10, -4 }, { -2466, 10, -3 }, { -32805, 10, -4 }, { -24444, 10, -4 }, { -25639, 10, -4 }, { -11986, 10, -4 }, { -1552, 10, -4 }, { 2935, 10, -4 }, { 16257, 10, -4 }, { 29021, 10, -4 }, { 23728, 10, -4 }, { 11249, 10, -4 }, { 7363, 10, -4 }, { 33361, 10, -4 }, { 10292, 10, -4 }, { 1494, 10, -3 }, { 1861, 10, -3 } }, z { { 5812, 10, -4 }, { -26022, 10, -4 }, { -26702, 10, -4 }, { 22771, 10, -4 }, { 12378, 10, -4 }, { -8812, 10, -4 }, { 17666, 10, -4 }, { 19227, 10, -4 }, { 11857, 10, -4 }, { 14782, 10, -4 }, { -2353, 10, -4 }, { 4072, 10, -4 }, { 16713, 10, -4 }, { -5985, 10, -4 }, { 7579, 10, -4 }, { -9416, 10, -4 }, { -20513, 10, -4 }, { -25136, 10, -4 }, { 5499, 10, -4 }, { -7282, 10, -4 }, { 258, 10, -4 }, { 14576, 10, -4 }, { -15584, 10, -4 }, { 11024, 10, -4 }, { 31663, 10, -4 }, { -1198, 10, -3 }, { 1315, 10, -4 }, { -4424, 10, -4 }, { -17206, 10, -4 }, { -15776, 10, -4 }, { 19716, 10, -4 }, { 29611, 10, -4 }, { 17675, 10, -4 }, { 11642, 10, -4 }, { 14936, 10, -4 }, { 24691, 10, -4 }, { -8448, 10, -4 }, { -2134, 10, -4 }, { 27293, 10, -4 }, { 15262, 10, -4 }, { 10707, 10, -4 }, { -4612, 10, -4 }, { -35161, 10, -4 }, { -18757, 10, -4 }, { -1882, 10, -4 }, { 14342, 10, -4 }, { -8543, 10, -4 }, { -26151, 10, -4 }, { 2137, 10, -3 }, { 3288, 10, -3 }, { 34763, 10, -4 }, { 3821, 10, -3 }, { -1971, 10, -3 }, { -3298, 10, -4 }, { -2605, 10, -3 }, { -235, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F7187D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 741299, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35544, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10032420 55 17096364119223374096", "12107698 1 17827633647743556459", "12156800 1 15263166013426997067", "12539773 59 18272368706735466015", "12553582 1 18412824724372419836", "12596599 1 17560787866424284913", "13911987 19 17750817599704896084", "14840074 17 18343025467467871921", "20600515 1 17414110829388487301", "20764821 26 18047758388692272416", "35225 105 17416092067526332022", "445580 8 18270970050593221617", "463206 1 18263905718233253994", "469060 322 17314793120609204710", "50150288 127 16901368004138874544", "57527585 103 17322666831034429154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59642, 10, -2 }, { 837, 10, -2 }, { 454, 10, -2 }, { 294, 10, -2 }, { 781, 10, -2 }, { 107, 10, -2 }, { 4, 10, -2 }, { -44, 10, -2 }, { -32, 10, -2 }, { 106, 10, -2 }, { 76, 10, -2 }, { -243, 10, -2 }, { -81, 10, -2 }, { -283, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1233231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 70, 210, 94, 154, 89, 186, 101, 2, 194, 172, 4, 32, 143, 176, 51, 92, 47, 184, 167, 142, 129, 53, 148, 130, 118, 52, 90, 88, 71, 135, 105, 153, 7, 108, 75, 124, 33, 82, 181, 25, 55, 139, 12, 41, 134, 117, 204, 59, 85, 64, 66, 156, 123, 79, 43, 1, 49, 91, 11, 100, 128, 30, 145, 185, 45, 212, 86, 192, 99, 107, 214, 104, 190, 48, 40, 174, 171, 131, 69, 73, 175, 9, 81, 27, 111, 114, 98, 151, 80, 198, 213, 146, 193, 31, 44, 147, 163, 5, 19, 165, 155, 158, 112, 170, 203, 126, 26, 28, 199, 62, 196, 15, 29, 63, 182, 127, 22, 103, 133, 162, 95, 159, 36, 65, 18, 150, 188, 6, 61, 189, 68, 121, 10, 136, 93, 20, 54, 110, 120, 180, 115, 137, 96, 13, 56, 201, 37, 46, 161, 132, 205, 72, 106, 113, 195, 207, 76, 160, 83, 191, 21, 74, 173, 197, 206, 169, 122, 177, 87, 97, 209, 102, 17, 140, 67, 35, 157, 138, 149, 58, 211, 208, 39, 78, 202, 34, 125, 16, 200, 179, 152, 187, 164, 168, 116, 57, 42, 60, 178, 14, 109, 23, 24, 77, 50, 8, 183, 84, 119, 38, 144, 141, 166 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.41", "11 0.3", "12 -0.14", "13 0.27", "14 0.03", "15 0.12", "16 0.07", "17 0.57", "18 0.29", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 0.62", "23 -0.15", "24 -0.15", "25 0.3", "26 -0.15", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "42 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.48", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 12 19 20 28 29 30 rings", "6 14 15 23 24 26 27 rings", "6 7 14 15 16 21 22 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }